3-[4-azanyl-3-[2-[(3-chloranyl-4-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-5-oxidanylidene-1,2,4-triazin-6-yl]propanoic acid

Systemtic Name: 3-[4-azanyl-3-[2-[(3-chloranyl-4-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-5-oxidanylidene-1,2,4-triazin-6-yl]propanoic acid Openeye Name: 3-[4-amino-3-[2-(3-chloro-4-fluoro-anilino)-2-oxo-ethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid CAS Name: 3-[4-amino-3-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]thio]-5-oxo-1,2,4-triazin-6-yl]propanoic acid IUPAC Name: 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid Traditional Name: 3-[4-amino-3-[[2-(3-chloro-4-fluoro-anilino)-2-keto-ethyl]thio]-5-keto-1,2,4-triazin-6-yl]propionic acid Formula: C14H13ClFN5O4S MolecularWeight: 401.800523

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CSC2=NN=C(C(=O)N2N)CCC(=O)O)Cl)F

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CSC2=NN=C(C(=O)N2N)CCC(=O)O)Cl)F

InChI

InChI=1S/C14H13ClFN5O4S/c15-8-5-7(1-2-9(8)16)18-11(22)6-26-14-20-19-10(3-4-12(23)24)13(25)21(14)17/h1-2,5H,3-4,6,17H2,(H,18,22)(H,23,24)